In-Silico Structure Database (LMISSD)

Common Name
Cer(d18:1(4E)/14:0)
Systematic Name
N-(tetradecanoyl)-4E-sphingenine
LM ID
LMSP02010001
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
509.480794
Formula
C32H63NO3
Predict MS/MS spectrum ([M-H]-)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
ZKRPGPZHULJLKJ-JHRQRACZSA-N
InChi (Click to copy)
InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 594.25
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 9.64
Molar Refractivity 157.83